3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol

C13H27NO2 — CID 97022779

IUPAC3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol
SMILESC[C@@H]1CC(C)(C)C[C@@](CO)(NCCCO)C1
InChIInChI=1S/C13H27NO2/c1-11-7-12(2,3)9-13(8-11,10-16)14-5-4-6-15/h11,14-16H,4-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyVEQYPHJTDIRONH-YPMHNXCESA-N
MW229.36 g/mol
LogP1.54
Rot. Bonds5

About 3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol

3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol (PubChem CID 97022779) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol
PubChem CID97022779
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol
SMILESC[C@@H]1CC(C)(C)C[C@@](CO)(NCCCO)C1
InChIInChI=1S/C13H27NO2/c1-11-7-12(2,3)9-13(8-11,10-16)14-5-4-6-15/h11,14-16H,4-10H2,1-3H3/t11-,13+/m1/s1
InChIKeyVEQYPHJTDIRONH-YPMHNXCESA-N
XLogP1.54
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol with MolForge

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Related Compounds

[1-(3-methoxypropylamino)-3,3,5-trimethylcyclohexyl]methanol
CID 111757450
[1-(ethylamino)-3,3,5-trimethylcyclohexyl]methanol
CID 61050703
3-[[1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]-N-methylpropanamide
CID 111757470
1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 114994024
[3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol
CID 111757457
1-[2-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]pyrrolidine-2,5-dione
CID 97238590
[1-(cyclopentylamino)-3,3,5-trimethylcyclohexyl]methanol
CID 61055766
N-[4-[3-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propylsulfonyl]phenyl]acetamide
CID 95785521
3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 96567138
3-[2-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 96567141
1-cyclopropyl-3-[(1R,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]urea
CID 95784243
[1-(2-fluoroanilino)-3,3,5-trimethylcyclohexyl]methanol
CID 61049933

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol?
The IUPAC name of 3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol (CID 97022779) is 3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol?
The canonical SMILES for 3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol is C[C@@H]1CC(C)(C)C[C@@](CO)(NCCCO)C1.
What is the InChIKey of 3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol?
The InChIKey is VEQYPHJTDIRONH-YPMHNXCESA-N. The full InChI is InChI=1S/C13H27NO2/c1-11-7-12(2,3)9-13(8-11,10-16)14-5-4-6-15/h11,14-16H,4-10H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of 3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol?
3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol has a molecular weight of 229.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol is sourced from PubChem (CID 97022779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).